REMARK Name = BDB019447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.286 0.030 -0.242 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.324 -1.328 0.025 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.139 -2.012 0.547 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.659 -3.362 1.039 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.847 -3.649 0.120 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.439 -2.255 -0.112 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.207 0.633 -0.162 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.879 -2.191 -0.600 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.899 -1.259 -0.572 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.665 -0.377 -0.106 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.744 -3.021 -1.498 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.851 -1.178 -1.651 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.102 -0.471 -1.200 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.198 0.923 -1.242 0.00 0.00 +0.005 A ATOM 15 C LIG 1 5.364 1.565 -0.805 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.480 0.855 -0.308 0.00 0.00 -0.012 A ATOM 17 C LIG 1 6.334 -0.547 -0.242 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.175 -1.200 -0.678 0.00 0.00 +0.005 A BRANCH 16 19 ATOM 19 C LIG 1 7.829 1.616 0.169 0.00 0.00 +0.137 C ATOM 20 C LIG 1 9.171 0.827 0.061 0.00 0.00 +0.201 C ATOM 21 O LIG 1 9.176 0.547 1.482 0.00 0.00 -0.373 OA ATOM 22 C LIG 1 8.141 1.542 1.692 0.00 0.00 +0.201 C BRANCH 19 23 ATOM 23 O LIG 1 7.910 2.962 -0.392 0.00 0.00 -0.379 OA ATOM 24 H LIG 1 7.928 2.817 -1.356 0.00 0.00 +0.211 HD ENDBRANCH 19 23 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -2.754 -4.532 0.767 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -3.379 -4.863 0.095 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.560 0.721 -0.837 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.802 0.423 -0.115 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -3.995 0.649 1.241 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -3.172 0.976 2.075 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -5.410 0.377 1.517 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -6.027 0.017 0.317 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -7.368 -0.330 0.294 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -8.074 -0.312 1.505 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.439 0.059 2.709 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.085 0.410 2.724 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -5.041 0.070 -0.799 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 38 C LIG 1 -2.221 3.128 0.102 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.320 2.234 -1.137 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -3.371 2.807 -2.097 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 9